MMsINC Database Search


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MMsINC code: MMs00343435

Type: Ionized
Formula: C₁₇H₂₅ClN₃O₃+

SMILES:

Clc1ccccc1C(=O)NCC[NH2+]C1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C17H24ClN3O3/c1-2-24-17(23)21-11-7-13(8-12-21)19-9-10-20-16(22)14-5-3-4-6-15(14)18/h3-6,13,19H,2,7-12H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5497 kcal/mol

Physical Properties
Molecular Weight: 354.858 g/mol	logS: -3.03084	SlogP: 1.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0314687	Sterimol/B1: 2.11316	Sterimol/B2: 2.81841	Sterimol/B3: 4.12921
Sterimol/B4: 7.91157	Sterimol/L: 19.2123

Surface and Volume Properties
Accessible surface: 648.005	Positive charged surface: 446.285	Negative charged surface: 201.72	Volume: 340.875
Hydrophobic surface: 528.565	Hydrophilic surface: 119.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00343434
ASINEX-ZINC04498194